We review the statusof the Quantum ESPRESSO softwaresuite for electronic-structure calculations based on plane waves,pseudopotentials, and density-functional theory. We highlight therecent developments in the porting to GPUs of the main codes, usingan approach based on OpenACC and CUDA Fortran offloading.We describe, in particular, the results achieved on linear-responsecodes, which are one of the distinctive features of the QuantumESPRESSO suite. We also present extensive performance benchmarkson different GPU-accelerated architectures for the main codes of thesuite.

Quantum ESPRESSO: One Further Step toward the Exascale / Carnimeo, Ivan; Affinito, Fabio; Baroni, Stefano; Baseggio, Oscar; Bellentani, Laura; Bertossa, Riccardo; Delugas, Pietro Davide; Ruffino, Fabrizio Ferrari; Orlandini, Sergio; Spiga, Filippo; Giannozzi, Paolo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 19:20(2023), pp. 6992-7006. [10.1021/acs.jctc.3c00249]

Quantum ESPRESSO: One Further Step toward the Exascale

Carnimeo, Ivan
;
Affinito, Fabio;Baroni, Stefano;Baseggio, Oscar;Bertossa, Riccardo;Delugas, Pietro Davide;Giannozzi, Paolo
2023-01-01

Abstract

We review the statusof the Quantum ESPRESSO softwaresuite for electronic-structure calculations based on plane waves,pseudopotentials, and density-functional theory. We highlight therecent developments in the porting to GPUs of the main codes, usingan approach based on OpenACC and CUDA Fortran offloading.We describe, in particular, the results achieved on linear-responsecodes, which are one of the distinctive features of the QuantumESPRESSO suite. We also present extensive performance benchmarkson different GPU-accelerated architectures for the main codes of thesuite.
2023
19
20
6992
7006
Carnimeo, Ivan; Affinito, Fabio; Baroni, Stefano; Baseggio, Oscar; Bellentani, Laura; Bertossa, Riccardo; Delugas, Pietro Davide; Ruffino, Fabrizio Ferrari; Orlandini, Sergio; Spiga, Filippo; Giannozzi, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/136990
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